2016
DOI: 10.1002/ange.201607360
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Dispersion Forces, Disproportionation, and Stable High‐Valent Late Transition Metal Alkyls

Abstract: The transition metal tetra‐ and trinorbornyl bromide complexes, M(nor)4 (M=Fe, Co, Ni) and Ni(nor)3Br (nor=1‐bicyclo[2.2.1]hept‐1‐yl) and their homolytic fragmentations were studied computationally using hybrid density functional theory (DFT) at the B3PW91 and B3PW91‐D3 dispersion‐corrected levels. Experimental structures were well replicated; the dispersion correction resulted in shortened M−C bond lengths for the stable complexes, and it was found that Fe(nor)4 receives a remarkable 45.9 kcal mol−1 stabiliza… Show more

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Cited by 13 publications
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